Departments of Chemistry and of Chemical Engineering and Material Science, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455, and Corporate Research Materials Laboratory, 201-2E-23, 3M Company, St. Paul, Minnesota 55144.
J Chem Theory Comput. 2008 Jan;4(1):136-44. doi: 10.1021/ct700135j.
Configurational-bias Monte Carlo simulations in the isothermal-isobaric and Gibbs ensembles using the transferable potentials for phase equilibria (TraPPE) force field were carried out to compute the liquid densities, the Hildebrand solubility parameters, and the heats of vaporization for a set of 32 organic molecules with different functional groups at a temperature of 298.15 K. In addition, the heats of vaporization were determined at the normal boiling points of these compounds. Comparison to experimental data demonstrates that the TraPPE force field is significantly more accurate than predictions obtained from molecular dynamics simulations with the Dreiding force field [Belmares et al. J. Comput. Chem. 2004, 25, 1814] and an equation of state approach [Stefanis et al. Fluid Phase Equil. 2006, 240, 144]. For the TraPPE force field, the mean unsigned percent errors for liquid density, the Hildebrand solubility parameter, and the heat of vaporization at 298.15 K are 1.3, 3.3, and 4.5%, respectively.
采用可传递相平衡（TraPPE）力场的等温和等压构象偏见蒙特卡罗模拟，在 298.15 K 温度下计算了 32 种具有不同官能团的有机分子的液体密度、Hildebrand 溶解度参数和蒸发热。此外，还在这些化合物的正常沸点下测定了蒸发热。与实验数据的比较表明，TraPPE 力场比用 Dreiding 力场 [Belmares 等人，J. Comput. Chem. 2004, 25, 1814] 和状态方程方法 [Stefanis 等人，Fluid Phase Equil. 2006, 240, 144] 进行分子动力学模拟的预测更准确。对于 TraPPE 力场，液体密度、Hildebrand 溶解度参数和 298.15 K 蒸发热的平均无符号百分比误差分别为 1.3%、3.3%和 4.5%。
